MMsINC Database Search


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MMsINC code: MMs00343020

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(=O)[O-])c(cc1)C

InChI:

InChI=1/C19H20N2O6S/c1-13-6-7-14(28(25,26)21-8-10-27-11-9-21)12-16(13)18(22)20-17-5-3-2-4-15(17)19(23)24/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7144 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -4.26368	SlogP: 0.63172	Reactive groups: 0

Topological Properties
Globularity: 0.140501	Sterimol/B1: 2.47783	Sterimol/B2: 3.35227	Sterimol/B3: 5.39125
Sterimol/B4: 9.07211	Sterimol/L: 15.7364

Surface and Volume Properties
Accessible surface: 621.724	Positive charged surface: 355.768	Negative charged surface: 265.955	Volume: 351.125
Hydrophobic surface: 454.538	Hydrophilic surface: 167.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00343019
ASINEX-ZINC04492453